ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate

C15H22N4O2 — CID 144982738

IUPACethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate
SMILES[H]/N=C(\C)N1CCC(C)=C(c2cc(C(=O)OCC)nn2C)C1
InChIInChI=1S/C15H22N4O2/c1-5-21-15(20)13-8-14(18(4)17-13)12-9-19(11(3)16)7-6-10(12)2/h8,16H,5-7,9H2,1-4H3/b16-11+
InChIKeyQEMUJPWGFCTEDO-LFIBNONCSA-N
MW290.37 g/mol
LogP2.07
Rot. Bonds3

About ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate

ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate (PubChem CID 144982738) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate
PubChem CID144982738
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Nameethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate
SMILES[H]/N=C(\C)N1CCC(C)=C(c2cc(C(=O)OCC)nn2C)C1
InChIInChI=1S/C15H22N4O2/c1-5-21-15(20)13-8-14(18(4)17-13)12-9-19(11(3)16)7-6-10(12)2/h8,16H,5-7,9H2,1-4H3/b16-11+
InChIKeyQEMUJPWGFCTEDO-LFIBNONCSA-N
XLogP2.07
TPSA71.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate
CID 118614831
ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate
CID 163952114
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
ethyl 5-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-methylpyrazole-3-carboxylate
CID 118617465
ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 75176283
ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate
CID 57428257
ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 67452186
ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate
CID 42878867
carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate
CID 160757130
ethyl 5-(6-cyclopropyl-4-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate
CID 118148827
ethyl 5-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 118562617
ethyl 5-(2-fluoro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 42878869

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate (CID 144982738) is ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate is [H]/N=C(\C)N1CCC(C)=C(c2cc(C(=O)OCC)nn2C)C1.
What is the InChIKey of ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate?
The InChIKey is QEMUJPWGFCTEDO-LFIBNONCSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-5-21-15(20)13-8-14(18(4)17-13)12-9-19(11(3)16)7-6-10(12)2/h8,16H,5-7,9H2,1-4H3/b16-11+.
What are the key properties of ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate?
ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate has a molecular weight of 290.37 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 144982738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).